@MOLECULE 222549 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.3108 0.8864 4.4990 O.2 1 noname -0.2544 2 C1 2.9766 1.8323 4.0252 C.2 1 noname 0.1200 3 N1 2.8444 2.1638 2.7336 N.3 1 noname -0.1237 4 N2 3.8225 2.5148 4.8089 N.3 1 noname -0.1265 5 C2 1.9985 1.4812 1.9499 C.2 1 noname -0.0050 6 C3 3.9547 2.1834 6.1005 C.2 1 noname -0.0215 7 C4 2.2999 1.3635 0.5553 C.2 1 noname -0.0221 8 C5 0.8307 0.9003 2.5435 C.2 1 noname -0.0221 9 C6 4.8322 2.8914 6.9134 C.2 1 noname -0.0346 10 C7 3.2143 1.1315 6.6273 C.2 1 noname -0.0346 11 C8 1.4035 0.6335 -0.2750 C.2 1 noname -0.0136 12 C9 -0.0561 0.1733 1.7017 C.2 1 noname -0.0136 13 C10 4.9693 2.5475 8.2532 C.2 1 noname -0.0540 14 C11 3.3514 0.7877 7.9671 C.2 1 noname -0.0540 15 C12 0.2271 0.0305 0.2851 C.2 1 noname -0.0183 16 C13 4.2289 1.4957 8.7801 C.2 1 noname -0.0606 17 C14 -0.6289 -0.6991 -0.5847 C.2 1 noname 0.0538 18 N3 -1.7182 -1.3093 -0.0425 N.2 1 noname -0.2229 19 N4 -0.4825 -0.8470 -1.9448 N.2 1 noname -0.2476 20 C15 -2.6269 -1.9922 -0.7890 C.2 1 noname 0.0687 21 C16 -1.3377 -1.5421 -2.7594 C.2 1 noname 0.0402 22 N5 -3.7173 -2.3831 -0.1043 N.3 1 noname -0.0809 23 C17 -2.4811 -2.1542 -2.2001 C.2 1 noname 0.0397 24 C18 -3.8101 -3.7033 0.4854 C.3 1 noname 0.0282 25 C19 -4.6338 -1.3266 0.2563 C.3 1 noname 0.0282 26 O2 -3.3716 -2.8425 -2.9456 O.3 1 noname -0.2606 27 C20 -4.4609 -3.7049 1.9324 C.3 1 noname 0.0599 28 C21 -4.6256 -1.1470 1.8036 C.3 1 noname 0.0599 29 C22 -4.3836 -1.9604 -3.4083 C.3 1 noname 0.0425 30 O3 -4.5706 -2.3898 2.5935 O.3 1 noname -0.3786 31 H1 3.3824 2.9281 2.3507 H 1 noname 0.1385 32 H2 4.3605 3.2791 4.4260 H 1 noname 0.1385 33 H3 3.1949 1.8210 0.1336 H 1 noname 0.0639 34 H4 0.6223 1.0086 3.6079 H 1 noname 0.0639 35 H5 5.4128 3.7162 6.5002 H 1 noname 0.0639 36 H6 2.5262 0.5764 5.9899 H 1 noname 0.0639 37 H7 1.6178 0.5361 -1.3393 H 1 noname 0.0630 38 H8 -0.9489 -0.2724 2.1403 H 1 noname 0.0630 39 H9 5.6574 3.1027 8.8907 H 1 noname 0.0623 40 H10 2.7709 -0.0371 8.3803 H 1 noname 0.0623 41 H11 4.3365 1.2261 9.8307 H 1 noname 0.0622 42 H12 -1.1143 -1.6064 -3.8243 H 1 noname 0.0869 43 H13 -4.4827 -4.2456 -0.1791 H 1 noname 0.0459 44 H14 -2.7731 -4.0222 0.5901 H 1 noname 0.0459 45 H15 -4.2257 -0.4208 -0.1921 H 1 noname 0.0459 46 H16 -5.6207 -1.6835 -0.0381 H 1 noname 0.0459 47 H17 -5.4961 -4.0245 1.8120 H 1 noname 0.0580 48 H18 -3.7885 -4.2680 2.5797 H 1 noname 0.0580 49 H19 -3.6981 -0.6303 2.0505 H 1 noname 0.0580 50 H20 -5.5846 -0.7020 2.0689 H 1 noname 0.0580 51 H21 -4.8950 -1.5147 -2.5551 H 1 noname 0.0535 52 H22 -3.9316 -1.1738 -4.0124 H 1 noname 0.0535 53 H23 -5.1011 -2.5156 -4.0124 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 21 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1